I'm not really sure if I am providing improper argument to cmake / make. I'm using the instructions for Gromacs 4.5 which are geared towards the configure tool rather than cmake. I'm roughly composing the arguments based on the prior instructions from 4.5 along with the advanced options for 5.0. Am I using the wrong documentation or is there something I'm missing? I'm

"""" If you are using Linux, simply download libmopac.a instead. Note, for SGI, download this gmxmop.f instead. I don't know why, but the way common blocks are handled seems a bit different on this architecture.

This proceeds through cmake without any issue but fails in make with the error that follows.cmake .. -DCMAKE_LIBRARY_PATH=/home/tduser/apps/gromacs-5.0.5/lib -DGMX_QMMM_PROGRAM=MOPAC -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON

This proceeds through cmake but says the argument LDFLAGS was disregarded.cmake .. -DLDFLAGS=/home/tduser/apps/gromacs-5.0.5/lib -DGMX_QMMM_PROGRAM=MOPAC -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON

History

I am unaware of any maintenance done on the QM/MM feature in GROMACS since 4.6 onward, so I expect the code as well as the build system is broken until someone proves otherwise. I would strongly advise using the GROMACS version that Gerrit Groenhof uses in his publications, and thus to build with configure. If you have issues, please ask on gmx-users, where he sometimes responds.

Mark, thanks for the feedback! I'm an admin not a user and was simply ask to make it work. I'll see what I can do with the cmake flags but it appears that you don't expect QMMM to work on more recent versions of GROMACS. Thanks, I'll advise my users!